4771
  -OEChem-04192402303D

 26 26  0     0  0  0  0  0  0999 V2000
    3.3888    0.0526   -0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.0002    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.0013   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.2309    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.2787    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.0010   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.2087   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    1.2072   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.2084    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.2076    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.0003    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.8704   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.8688   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.2108    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    1.2778    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.1615    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -1.3436    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.3122    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -2.1759    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.0806    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.9155   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.1551   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    2.1535   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -2.1488    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    2.1482    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.0001    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4771

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
11 -0.15
2 0.27
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 4 5 hydrophobe
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012A300000001

> <PUBCHEM_MMFF94_ENERGY>
20.3631

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411699932661695145
12696612 119 18270111447923720376
12932764 1 18411414016345863591
14325111 11 18409731720727116637
15076042 46 18265329499897100905
15775835 57 18336552629060475665
16945 1 18261668259505228749
19973954 147 18202564007432705664
20201158 50 17917715677560828495
20528008 55 18341607144506933221
20645464 45 17988928863959283007
20653085 51 10951780723780022903
20871998 184 18200601418275085943
21028194 46 14764628616261068981
22445834 79 18186799141057382843
23552423 10 18115873073496797101
29004967 10 14923945651991747092
3248919 1 17240480316600531035
369184 2 18411693292642177543
5084963 1 18041279872379827597
8030462 33 18334849528446125399

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.87
1.44
0.96
0.62
0.02
-0.03
0
-0.59
-0.31
-0.24
0.43
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.805

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$